RESEARCH ARTICLE


Activation Energy Calculations for Formamide–TiO2 and Formamide–Pt Interactions in the Presence of Water



E Dushanov1, 2, Kh Kholmurodov1, 3, *, K Yasuoka4
1 Laboratory of Radiation Biology, JINR, 141980, Dubna, Moscow Region, Russia
2 Institute of Nuclear Physics, 702132, Ulugbek, Tashkent, Uzbekistan
3 Dubna International University, 141980, Dubna, Moscow Region, Russia
4 Department of Mechanical Engineering, Keio University, Yokohama 223-8522, Japan


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© Dushanov et al.; Licensee Bentham Open.

open-access license: This is an open access article licensed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/3.0/) which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.

* Address correspondence to this author at the Joint Institute for Nuclear Research, 141980 Dubna, Moscow Region, Russia; Tel: (+7)49621-62872; Fax: (+7)49621-65948; Emails: mirzo@jinr.ru; kholmirzo@gmail.com


Abstract

Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide–water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide–water–anatase and formamide–water–platinum systems are compared. A comparative analysis is performed of the behavior of formamide–water and ethanol–water interaction on the same (anatase and platinum) surfaces.

Keywords: Formamide molecule, water, surface, catalysts, activation energy, MD simulations.